Full input and output files for computationally docked structures of congeneric ligands similar to BDBM50221589=HK4 in crystal structure 4FST

1. 4FST_congener.mol2
2. BindingDB_50221615.frags.mol2
3. BindingDB_50214577.frags.mol2
4. prot-log.txt
5. BindingDB_50221593.docklog
6. 4FST-voxthresh-7.pdb
7. 4FST_ligand6.mol2
8. BindingDB_91895.docklog.results_tab.log
9. 4FST_ligand1.mol2
10. BindingDB_50214577.docklog.results_tab.log
11. BindingDB_50221583.mol2
12. BindingDB_50221608.mol2
13. 4FST_sdf.mol2
14. BindingDB_50221600.docklog
15. BindingDB_50221603.docklog
16. 4FST_ligand5.mol2
17. BindingDB_50221586.docklog.mol2
18. BindingDB_50221589.docklog
19. BindingDB_50221600.mol2
20. BindingDB_50214577.docklog
21. 4FST-results_BindingDB_50221603.mol2
22. 4FST.opt-protein-trim.mol2
23. BindingDB_50214577.docklog.mol2
24. BindingDB_50221583.docklog.results_tab.log
25. BindingDB_91895.docklog.mol2
26. BindingDB_50221607.docklog.mol2
27. BindingDB_50221611.mol2
28. BindingDB_50221575.docklog
29. 4FST-voxthresh-2.pdb
30. 4FST-results_BindingDB_50221575.mol2
31. 4FST-results.mol2
32. BindingDB_50221607.docklog.results_tab.log
33. 4FST-results_BindingDB_50221607.mol2
34. 4FST-voxthresh-4.pdb
35. log-results.mol2
36. 4FST-voxthresh-10.pdb
37. 4FST.pdb
38. 4FST-results_BindingDB_91895.mol2
39. BindingDB_50221589.docklog.mol2
40. BindingDB_50221607.mol2
41. BindingDB_50221568.mol2
42. BindingDB_50221612.mol2
43. 4FST-results_BindingDB_50221612.mol2
44. 4FST_ligand4.mol2
45. 4FST-results_tab.log
46. BindingDB_50221603.mol2
47. BindingDB_50221589.mol2
48. 4FST.Targets
49. BindingDB_50221593.docklog.results_tab.log
50. BindingDB_50221568.docklog.results_tab.log
51. 4FST-results_BindingDB_50221586.mol2
52. BindingDB_50221593.frags.mol2
53. BindingDB_50221603.frags.mol2
54. BindingDB_50221586.frags.mol2
55. BindingDB_50221608.docklog
56. log-results_tab.log
57. BindingDB_50221607.docklog
58. BindingDB_50221615.mol2
59. bdb_4FST_HK4_3D.sdf
60. 4FST-voxthresh-1.pdb
61. 4FST-voxthresh-8.pdb
62. protein_sampling.mol2
63. BindingDB_50221568.frags.mol2
64. 4FST-results_BindingDB_50214577.mol2
65. BindingDB_50221575.mol2
66. 4FST-voxthresh-5.pdb
67. BindingDB_50221586.mol2
68. BindingDB_50221583.docklog.mol2
69. BindingDB_50221603.docklog.results_tab.log
70. log
71. 4FST_ligand3.mol2
72. BindingDB_50221612.frags.mol2
73. 4FST-results_BindingDB_50221593.mol2
74. 4FST-voxthresh-9.pdb
75. ligand_sampling.mol2
76. BindingDB_50221583.docklog
77. 4FST-results_BindingDB_50221608.mol2
78. BindingDB_50221611.docklog.mol2
79. 4FST-protomol.mol2
80. 4FST_water.mol2
81. BindingDB_50221586.docklog
82. 4FST_ligand0.mol2
83. HK4.sdf
84. BindingDB_50221611.docklog
85. BindingDB_50221589.docklog.results_tab.log
86. BindingDB_50221607.frags.mol2
87. BindingDB_50221608.docklog.results_tab.log
88. 4FST.csv
89. 4FST-marked-vox.pdb
90. scale
91. BindingDB_50221586.docklog.results_tab.log
92. frag2.mol2
93. BindingDB_50214577.mol2
94. 4FST-results_BindingDB_50221600.mol2
95. prot.mol2
96. 4FST-results_BindingDB_50221583.mol2
97. 4FST_sdf-log.txt
98. BindingDB_50221575.frags.mol2
99. BindingDB_91895.frags.mol2
100. BindingDB_50221611.frags.mol2
101. BindingDB_50221612.docklog.mol2
102. BindingDB_50221615.docklog
103. BindingDB_50221600.docklog.mol2
104. BindingDB_50221589.frags.mol2
105. BindingDB_50221600.docklog.results_tab.log
106. BindingDB_50221575.docklog.mol2
107. BindingDB_50221612.docklog.results_tab.log
108. BindingDB_50221583.frags.mol2
109. BindingDB_50221608.docklog.mol2
110. BindingDB_91895.mol2
111. BindingDB_50221608.frags.mol2
112. BindingDB_50221612.docklog
113. BindingDB_91895.docklog
114. BindingDB_50221568.docklog.mol2
115. BindingDB_50221575.docklog.results_tab.log
116. BindingDB_50221568.docklog
117. 4FST_congener-log.txt
118. 4FST-voxthresh-6.pdb
119. 4FST.mol2
120. BindingDB_50221615.docklog.results_tab.log
121. 4FST-marked-protein.pdb
122. bdb_4FST_HK4_sim.txt
123. 4FST-voxthresh-3.pdb
124. 4FST_ligand2.mol2
125. BindingDB_50221593.docklog.mol2
126. 4FST-results_BindingDB_50221589.mol2
127. BindingDB_50221593.mol2
128. BindingDB_50221611.docklog.results_tab.log
129. BindingDB_50221615.docklog.mol2
130. BindingDB_50221603.docklog.mol2
131. BindingDB_50221600.frags.mol2
132. 4FST-results_BindingDB_50221568.mol2
133. frag1.mol2
134. 4FST-voxthresh-0.pdb
135. 4FST-results_BindingDB_50221611.mol2